5-methyl-2-phenyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}furan-3-carboxamide

• ChemBase编号: 668428
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCC[C@H]1NCCC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C18H22N2O2/c1-13-12-16(17(22-13)14-6-3-2-4-7-14)18(21)20-11-9-15-8-5-10-19-15/h2-4,6-7,12,15,19H,5,8-11H2,1H3,(H,20,21)/t15-/m0/s1
• InChIKey: DGQOEURUDCDIKQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}furan-3-carboxamide
• IUPAC传统名: 5-methyl-2-phenyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}furan-3-carboxamide
• 别名: 5-methyl-2-phenyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 15.058973
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1249717
• LogD (pH = 7.4): -1.031406
• Log P: 2.1157165
• 摩尔折射率: 87.5109 cm^3
• 极化性: 34.610268 Å^3
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.67
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 5